raw_data/GS00043/data.json

{
    "archetype": {
        "ID": "GS00043",
        "name": "LFucpa1-2[DGalpa1-3]DGalpb1-4DGalpNAca1-OH",
        "glycam": "LFucpa1-2[DGalpa1-3]DGalpb1-4DGalpNAc",
        "iupac": "Fuc(a1-2)[Gal(a1-3)]Gal(b1-4)GalNAc",
        "iupac_extended": "α-D-Galp-(1→3)[α-L-Fucp-(1→2)]-β-D-Galp-(1→4)-D-GalNAc",
        "glytoucan": "G75694CL",
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        "glycoct": "RES\n1b:b-dgal-HEX-1:5\n2s:n-acetyl\n3b:b-dgal-HEX-1:5\n4b:a-lgal-HEX-1:5|6:d\n5b:a-dgal-HEX-1:5\nLIN\n1:1d(2+1)2n\n2:1o(4+1)3d\n3:3o(2+1)4d\n4:3o(3+1)5d\n",
        "smiles": "O1C(O)[C@H](NC(C)=O)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]1CO",
        "oxford": null,
        "mass": 691.25,
        "motifs": [],
        "termini": [
            "Fuc(a1-2)",
            "Gal(a1-3)"
        ],
        "components": {
            "Gal": 2,
            "Fuc": 1,
            "GalNAc": 1
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        "composition": {
            "Hex": 2,
            "HexNAc": 1,
            "dHex": 1
        },
        "rot_bonds": 1,
        "hbond_donor": 5,
        "hbond_acceptor": 6,
        "entropy": 8.994017558665327,
        "clusters": {
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            "Cluster 2": 15.87,
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            "Cluster 4": 9.99
        },
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            "Cluster 1": 13.9119,
            "Cluster 2": 11.0122,
            "Cluster 3": 6.536,
            "Cluster 4": 4.3329,
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            "Cluster 6": 2.3164,
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            "Cluster 8": 1.1599,
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            "Cluster 10": 0.33
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            ],
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            "cumulative_variance": [
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            "n_components": 10
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        "length": 1.5,
        "package": "GROMACS",
        "forcefield": "GLYCAM_06j",
        "temperature": 300.0,
        "pressure": 1.0,
        "salt": "200"
    },
    "alpha": {
        "ID": "GS00043",
        "name": "LFucpa1-2[DGalpa1-3]DGalpb1-4DGalpNAca1-OH",
        "glycam": "LFucpa1-2[DGalpa1-3]DGalpb1-4DGalpNAca1-OH",
        "iupac": "Fuc(a1-2)[Gal(a1-3)]Gal(b1-4)GalNAc(a1-",
        "iupac_extended": "α-D-Galp-(1→3)[α-L-Fucp-(1→2)]-β-D-Galp-(1→4)-α-D-GalpNAc-(1→",
        "glytoucan": "G09236AJ",
        "wurcs": "WURCS=2.0/4,4,3/[a2112h-1a_1-5_2*NCC/3=O][a2112h-1b_1-5][a1221m-1a_1-5][a2112h-1a_1-5]/1-2-3-4/a4-b1_b2-c1_b3-d1"
    },
    "beta": {
        "ID": "GS00043",
        "name": "LFucpa1-2[DGalpa1-3]DGalpb1-4DGalpNAca1-OH",
        "glycam": "LFucpa1-2[DGalpa1-3]DGalpb1-4DGalpNAcb1-OH",
        "iupac": "Fuc(a1-2)[Gal(a1-3)]Gal(b1-4)GalNAc(b1-",
        "iupac_extended": "α-D-Galp-(1→3)[α-L-Fucp-(1→2)]-β-D-Galp-(1→4)-β-D-GalpNAc-(1→",
        "glytoucan": "G04847LU",
        "wurcs": "WURCS=2.0/4,4,3/[a2112h-1b_1-5_2*NCC/3=O][a2112h-1b_1-5][a1221m-1a_1-5][a2112h-1a_1-5]/1-2-3-4/a4-b1_b2-c1_b3-d1"
    },
    "search_meta": {
        "common_names": [],
        "description": "",
        "keywords": []
    }
}